1-(3-methylpyrazin-2-yl)ethan-1-one

• ChemBase ID: 7382
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(c(ncc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1nccnc1C
• InChI: InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
• InChIKey: QUNOTZOHYZZWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methylpyrazin-2-yl)ethanone
• Synonyms: 2-Acetyl-3-methylpyrazine; 2-Acetyl-3-methylpyrazine; 1-(3-methylpyrazin-2-yl)ethan-1-one; 2-乙酰基-3-甲基吡嗪

Database IDs

• CAS Number: 23787-80-6
• EC Number: 245-889-8
• MDL Number: MFCD00014612
• Beilstein Number: 742438
• PubChem SID: 160970689; 24901956
• PubChem CID: 32093
• FEMA ID: 3964
• Flavis Number: 14.082

CALCULATED PROPERTIES

• Acid pKa: 14.625163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38723472
• LogD (pH = 7.4): -0.3872311
• Log P: -0.38723102
• Molar Refractivity: 36.3665 cm^3
• Polarizability: 14.0533495 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265-266°C; 49-50°C/1mm; 90 °C/20 mmHg(lit.)
• Flash Point: >100°C(212°F); 176 °F; 80 °C
• Density: 1.105; 1.1100; 1.114 g/mL at 25 °C(lit.)
• Refractive Index: 1.5216; 1.5220; n20/D 1.521(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%; 98%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C7H8N2O